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16:0-12 Doxyl pc

CAT: 0926-SIA49954-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-SIA49954-01Size:1 mg
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CAS Number
217499-54-2
Smiles
CCCCCCCCCCCCCCCC (=O) OCC (COP (=O) ([O-]) OCC[N+] (C) (C) C) OC (=O) CCCCCCCCCCC1 (N (C (CO1) (C) C) [O]) CCCCCC
Molecular Formula
C46H90N2O10P
Molecular Weight
862.19 g/mol
Controlled
No

Chemical Information

1-Palmitoyl-2-stearoyl-(12-doxyl)-sn-glycero-3-phosphocholine
CAS Number217499-54-2
PubChem CID155486960
IUPAC Name[3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC46H91N2O10P
Molecular Weight863.2
XLogP13
Topological Polar Surface Area144
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count42
Heavy Atom Count59
Formal Charge0
Complexity1110
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC1(N(C(CO1)(C)C)O)CCCCCC
InChI
InChI=1S/C46H91N2O10P/c1-8-10-12-14-15-16-17-18-19-20-23-26-29-33-43(49)54-39-42(40-57-59(52,53)56-38-37-48(5,6)7)58-44(50)34-30-27-24-21-22-25-28-32-36-46(35-31-13-11-9-2)47(51)45(3,4)41-55-46/h42,51H,8-41H2,1-7H3
InChIKey
UYJBJLSDHZCDDN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Palmitoyl-2-stearoyl-(12-doxyl)-sn-glycero-3-phosphocholine
CAS: 217499-54-2
CID: 155486960
Formula: C46H91N2O10P
MW: 863.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight863.2
XLogP313
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count42
Exact Mass862.64113410
Monoisotopic Mass862.64113410
Topological Polar Surface Area144 Ų
Heavy Atom Count59
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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